POT: Difference between revisions

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(Created page with "The {{FILE|POT}} file contains the local potential (in eV), including the augmentation part. It is written if {{TAG|LVTOT}}=T, and it can be used to restart a calculation that requires the local potential as a restart quantity, e.g., for the optimized effective potential (OEP) method. For {{TAG|LVTOT}}=T and {{TAG|LH5}}=T, the content of the {{FILE|POT}} file is written to the restart file {{FILE|vaspwave.h5}} instead. If you are interested in the local potential as a...")
 
 
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If you are interested in the local potential as a quantity (and not interested in restarting a calculation), we recommend the {{FILE|LOCPOT}} file and/or setting {{TAG|WRT_POTENTIAL}}.
If you are interested in the local potential as a quantity (and not interested in restarting a calculation), we recommend the {{FILE|LOCPOT}} file and/or setting {{TAG|WRT_POTENTIAL}}.


The format is similar to that of the {{TAG|LOCPOT}} file but it additionally contains the augmentation part at the end of each blog.
The format is similar to that of the {{TAG|LOCPOT}} file but it additionally contains the augmentation part at the end of each block.


== Related tags and articles ==
== Related tags and articles ==
{{TAG|LOCPOT}},
{{FILE|LOCPOT}},
{{TAG|LVTOT}},
{{TAG|LVTOT}},
{{TAG|LVHAR}},
{{TAG|LVHAR}},
{{TAG|WRT_POTENTIAL}}
{{TAG|WRT_POTENTIAL}}


[[Category:Files]][[Category:Output files]]
[[Category:Files]][[Category:Output files]][[Category:Potential]]

Latest revision as of 15:42, 10 June 2024

The POT file contains the local potential (in eV), including the augmentation part. It is written if LVTOT=T, and it can be used to restart a calculation that requires the local potential as a restart quantity, e.g., for the optimized effective potential (OEP) method.

For LVTOT=T and LH5=T, the content of the POT file is written to the restart file vaspwave.h5 instead.

If you are interested in the local potential as a quantity (and not interested in restarting a calculation), we recommend the LOCPOT file and/or setting WRT_POTENTIAL.

The format is similar to that of the LOCPOT file but it additionally contains the augmentation part at the end of each block.

Related tags and articles

LOCPOT, LVTOT, LVHAR, WRT_POTENTIAL